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Molecule
Bromoxynil Octanoate
CAS: 1689-99-2 · C15H17Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1689-99-2
- Molecular Formula
- C15H17Br2NO2
- Molecular Mass
- 403.11 g/mol
Identifiers
CAS Registry Number
1689-99-2
SMILES
CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
InChI Key
DQKWXTIYGWPGOO-UHFFFAOYSA-N
InChI
InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
Names and Synonyms
- Bromoxynil Octanoate Common Name
- Octanoic acid, 2,6-dibromo-4-cyanophenyl ester Synonym
- Octanoic acid, ester with 3,5-dibromo-4-hydroxybenzonitrile Synonym
- Bromoxynil octanoate Synonym
- Bromoxynil n-octanoyl ester Synonym
- 3,5-Dibromo-4-n-octanoyloxybenzonitrile Synonym
- Bromoxynil octanoic acid ester Synonym
- 4-Cyano-2,6-dibromophenyl octanoate Synonym
- 3,5-Dibromo-4-octanoyloxybenzonitrile Synonym
- NPH 1320 Synonym
- 2,6-Dibromo-4-cyanophenyl octanoate Synonym
- 3,5-Dibromo-4-hydroxybenzonitrile octanoate ester Synonym
- Brominal W Synonym
- Buctril Synonym
- Certrol B Synonym
- Bromotril Synonym
- Buctril 33.4EC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.11 g/mol | CAS Common Chemistry |
| 403.11400000000003 g/mol | RDKit | |
| 403.114 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=C(OC(=O)CCCCCCC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQKWXTIYGWPGOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | Bromoxynil octanoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 5.349180000000004 | RDKit |
| 5.3492 | RDKit | |
| Molar Refractivity | 85.56800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 400.962602984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 403.11 g/mol. Edit any field — others recompute live.
